NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4355 8.1627 118.3248 55.3362 33.6039 173.1885 2 Q 4.7950 8.1966 120.3565 52.8051 31.0848 172.6931 3 I 4.5885 9.1453 119.7978 59.0776 42.4744 173.2574 4 F 5.5179 8.9050 120.7858 55.6905 41.9848 174.7989 5 V 4.9764 9.2646 122.2575 61.1385 34.5960 174.4366 6 K 5.5385 9.1215 126.0790 53.6623 36.5077 176.3299 7 T 4.8709 8.3673 113.9016 59.7695 70.8479 174.7582 8 L 4.2518 8.0222 121.0407 54.8561 40.8630 177.9084 9 T 4.5267 7.8571 110.0914 60.8004 70.1110 173.0108 10 G 4.0865 8.5678 108.6289 45.5600 0.0000 173.8988 11 K 3.7909 8.0777 118.5884 57.4807 33.0430 175.8364 12 T 4.9565 8.5399 121.8759 61.9540 70.3577 174.0064 13 I 4.4713 9.6412 128.4915 60.0950 39.4564 174.7189 14 T 5.0496 8.5798 123.2301 61.9679 70.2082 173.8849 15 L 4.8152 8.8634 126.2920 52.7838 45.5773 174.9363 16 E 4.9263 8.6572 123.0665 54.9797 30.9051 175.1703 17 V 4.7250 9.1101 119.6782 60.1195 36.5434 174.0193 18 E 4.7629 8.8895 119.6813 53.9761 32.7415 176.2197 19 P 4.1491 0.0000 0.0000 65.4479 31.5596 178.1039 20 S 4.6198 7.7737 109.4342 57.7296 63.7710 174.1402 21 D 4.4602 8.1402 123.1119 54.6908 41.4508 176.1235 22 T 4.8215 8.1108 112.9414 60.9222 71.6840 176.0011 23 I 3.7349 8.4789 122.6214 64.3951 36.8884 178.5472 24 E 3.9245 8.2656 120.3835 59.1973 29.4860 178.2995 25 N 4.2548 8.2385 116.6428 56.5470 38.5667 177.4769 26 V 3.5558 7.6465 118.8146 66.0199 31.5756 178.1189 27 K 4.4402 8.4765 119.3512 58.9538 31.7499 179.1683 28 A 4.0012 8.2428 121.2936 55.0521 18.2758 179.8870 29 K 4.0873 8.0592 117.1379 59.5149 32.0120 179.7429 30 I 3.7322 8.0324 120.6446 64.2203 36.9454 178.1293 31 Q 4.1223 8.3009 122.1151 58.7871 28.6706 177.9706 32 D 4.3783 8.0875 118.7812 57.5139 40.9657 178.6855 33 K 4.2495 7.9636 117.2275 57.8844 32.4292 177.5764 34 E 4.4870 8.5864 116.1772 55.1473 31.6044 177.1485 35 G 3.8745 8.5311 106.6201 45.2217 0.0000 173.3674 36 I 4.0224 7.3918 121.5117 59.6315 37.5993 173.8118 37 P 4.3908 0.0000 0.0000 61.7015 32.1273 175.5555 38 P 4.2684 0.0000 0.0000 65.8886 31.3638 178.4678 39 D 4.3258 8.0532 115.5987 55.9490 39.5481 176.8387 40 Q 4.3117 8.2477 117.7975 56.1142 29.4010 174.4767 41 Q 4.9082 8.2336 119.3118 53.9917 31.3988 174.3975 42 R 4.8472 9.0168 124.9267 54.5021 32.7387 174.1739 43 L 5.2347 8.4815 125.9570 53.2356 44.3802 175.4105 44 I 5.5773 8.7485 123.4576 58.6343 41.1833 174.3452 45 F 4.9919 8.5945 126.5241 57.4148 43.0513 173.7444 46 A 3.5231 8.7784 127.0873 53.1462 15.9037 178.3986 47 G 3.9416 8.3435 106.5755 46.9528 0.0000 174.4724 48 K 4.6138 7.6443 119.2275 54.4420 34.3338 175.3183 49 Q 4.6673 8.3849 120.7391 55.7841 29.3948 175.7201 50 L 4.0339 8.6965 124.9787 54.1407 42.9841 176.1208 51 E 4.4740 9.1943 123.1940 55.4143 30.8363 176.8399 52 D 4.4145 9.1542 125.3756 57.6479 41.0673 179.5366 53 G 3.7312 7.9698 105.1027 47.3833 0.0000 174.0372 54 R 4.1963 8.1248 119.5781 56.0226 30.6309 175.3671 55 T 4.9917 8.3102 113.8080 60.1821 69.6417 175.6176 56 L 4.1184 8.6272 125.4860 57.8120 41.9382 180.2514 57 S 4.1867 8.3499 113.4727 61.1628 63.1622 176.0919 58 D 4.1820 7.5826 120.4186 57.0152 40.5297 176.8094 59 Y 4.5078 7.7510 113.3149 57.1786 38.1452 175.0403 60 N 4.2335 8.2189 115.9971 54.2069 36.6500 174.3143 61 I 3.5521 7.7055 119.8388 61.1652 37.2147 175.6649 62 Q 4.6721 8.1825 125.7419 53.3254 31.4676 174.8446 63 K 4.1679 8.2252 117.7610 58.6097 32.8949 176.6643 64 E 3.5795 9.2937 122.1044 56.4260 29.0932 174.3873 65 S 4.6259 7.6443 113.1335 59.3099 64.3973 173.1010 66 T 5.2508 8.6237 117.7592 62.0747 70.9709 173.7269 67 L 4.9501 9.2057 126.4981 53.6706 44.7597 175.0464 68 H 5.3666 9.0928 118.9216 54.5397 30.9283 173.8311 69 L 5.0189 9.0366 125.5384 53.4552 43.9550 175.1721 70 V 4.5724 9.0088 126.0677 60.6055 34.9941 174.6179 71 L 4.4832 8.6992 127.3135 55.0926 42.2529 176.1722 72 R 4.5681 8.4880 124.2513 54.6587 31.5018 175.6399 73 L 4.6267 8.3876 125.9155 52.8704 43.7619 176.4415 74 R 4.1688 8.3707 119.4089 56.2769 31.5555 174.8747 75 G 3.8010 8.9926 107.4269 45.0611 0.0000 173.1623 76 G 3.7220 8.9896 111.1598 45.3381 0.0000 173.4589 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 1 M 8.16 4.44 0.00 2.06 2.21 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.63 0.00 2 Q 8.20 4.79 0.00 2.11 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.71 0.00 0.00 0.00 0.00 0.00 1.74 2.19 0.00 3 I 9.15 4.59 1.80 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.96 0.74 0.00 0.00 4 F 8.91 5.52 0.00 3.05 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 V 9.26 4.98 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 0.94 0.00 0.00 6 K 9.12 5.54 0.00 1.77 1.68 0.00 1.74 0.00 0.00 1.81 0.00 0.00 2.86 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.58 1.23 7.81 7 T 8.37 4.87 4.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 8 L 8.02 4.25 0.00 1.64 1.68 0.89 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.86 4.53 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 10 G 8.57 4.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 K 8.08 3.79 0.00 1.73 1.82 0.00 1.64 0.00 0.00 1.82 0.00 0.00 2.92 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.54 1.52 7.81 12 T 8.54 4.96 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 13 I 9.64 4.47 1.98 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.92 0.99 0.00 0.00 14 T 8.58 5.05 4.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 15 L 8.86 4.82 0.00 1.47 1.47 0.90 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.66 4.93 0.00 1.93 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.28 0.00 17 V 9.11 4.73 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.68 0.00 0.00 0.91 0.00 0.00 18 E 8.89 4.76 0.00 2.01 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.22 0.00 19 P 0.00 4.15 0.00 2.15 2.08 0.00 3.56 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.05 0.00 20 S 7.77 4.62 0.00 3.96 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 D 8.14 4.46 0.00 2.80 2.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 T 8.11 4.82 4.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 23 I 8.48 3.73 2.02 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.99 0.90 0.00 0.00 24 E 8.27 3.92 0.00 2.10 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.39 0.00 25 N 8.24 4.25 0.00 3.01 2.86 0.00 0.00 6.68 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 V 7.65 3.56 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.92 0.00 0.00 27 K 8.48 4.44 0.00 2.00 1.85 0.00 1.73 0.00 0.00 1.91 0.00 0.00 3.07 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.68 1.47 7.81 28 A 8.24 4.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 K 8.06 4.09 0.00 2.00 1.86 0.00 1.65 0.00 0.00 1.62 0.00 0.00 2.92 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.44 1.56 7.81 30 I 8.03 3.73 2.15 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.83 0.92 0.00 0.00 31 Q 8.30 4.12 0.00 2.20 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.76 0.00 0.00 0.00 0.00 0.00 2.36 2.27 0.00 32 D 8.09 4.38 0.00 2.87 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 K 7.96 4.25 0.00 1.75 1.87 0.00 1.65 0.00 0.00 1.71 0.00 0.00 3.04 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.67 7.81 34 E 8.59 4.49 0.00 1.96 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.36 0.00 35 G 8.53 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 I 7.39 4.02 1.87 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.00 0.91 0.00 0.00 37 P 0.00 4.39 0.00 2.41 1.97 0.00 3.63 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.11 0.00 38 P 0.00 4.27 0.00 2.17 2.22 0.00 3.60 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.10 0.00 39 D 8.05 4.33 0.00 2.78 2.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 Q 8.25 4.31 0.00 2.31 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.02 6.81 0.00 0.00 0.00 0.00 0.00 2.35 2.32 0.00 41 Q 8.23 4.91 0.00 2.13 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.75 0.00 0.00 0.00 0.00 0.00 2.28 2.47 0.00 42 R 9.02 4.85 0.00 1.84 1.92 0.00 3.06 0.00 0.00 3.17 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.56 0.00 43 L 8.48 5.23 0.00 1.58 1.51 0.89 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.75 5.58 1.93 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.53 1.00 0.00 0.00 45 F 8.59 4.99 0.00 2.97 2.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 A 8.78 3.52 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 G 8.34 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 K 7.64 4.61 0.00 1.84 1.76 0.00 1.91 0.00 0.00 1.82 0.00 0.00 3.03 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.42 1.71 7.81 49 Q 8.38 4.67 0.00 1.95 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.66 6.89 0.00 0.00 0.00 0.00 0.00 2.36 2.39 0.00 50 L 8.70 4.03 0.00 1.34 1.24 0.70 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 51 E 9.19 4.47 0.00 2.10 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.41 0.00 52 D 9.15 4.41 0.00 2.76 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 G 7.97 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 R 8.12 4.20 0.00 2.20 1.72 0.00 3.16 0.00 0.00 3.06 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.58 0.00 55 T 8.31 4.99 4.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 56 L 8.63 4.12 0.00 1.88 1.63 0.89 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.35 4.19 0.00 3.98 4.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 D 7.58 4.18 0.00 2.73 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 Y 7.75 4.51 0.00 2.92 3.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 N 8.22 4.23 0.00 3.04 3.01 0.00 0.00 6.94 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 I 7.71 3.55 1.76 0.00 0.00 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.06 0.53 0.00 0.00 62 Q 8.18 4.67 0.00 2.12 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.80 7.09 0.00 0.00 0.00 0.00 0.00 2.36 2.32 0.00 63 K 8.23 4.17 0.00 1.80 1.77 0.00 1.63 0.00 0.00 1.62 0.00 0.00 2.97 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.40 1.42 7.81 64 E 9.29 3.58 0.00 2.10 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.70 0.00 65 S 7.64 4.63 0.00 3.84 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 T 8.62 5.25 4.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 67 L 9.21 4.95 0.00 1.55 1.58 0.83 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 68 H 9.09 5.37 0.00 3.11 3.21 0.00 5.60 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 9.04 5.02 0.00 1.72 1.55 0.97 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 70 V 9.01 4.57 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.93 0.00 0.00 71 L 8.70 4.48 0.00 1.55 1.60 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.49 4.57 0.00 1.82 1.93 0.00 3.25 0.00 0.00 3.23 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.58 0.00 73 L 8.39 4.63 0.00 1.67 1.58 0.92 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 74 R 8.37 4.17 0.00 1.80 1.86 0.00 3.31 0.00 0.00 3.23 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.57 0.00 75 G 8.99 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 G 8.99 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00